16760008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 21 23 5 11 12 6 15 16 6 7 24 8 25 9 26 27 10 28 29 10 30 31 32 33 13 34 35 14 36 37 14 38 39 40 41 17 42 43 44 45 46 18 47 48 19 20 21 49 22 50 23 23 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 5 3 7 6 24 2 1 6 4 5 8 25 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 2 2 8.9282 7.1962 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 9.7372 8.1192 9.4282 8.4282 6.3301 7.1962 5.4641 4.5981 3.732 4.5981 2.866 3.732 2.866 9.4651 8.0622 10.4048 10.0063 7.4516 7.8501 10.0063 10.4048 8.5297 9.3267 10.0472 10.3036 7.5528 7.8092 10.0347 9.3634 8.493 7.8218 5.9316 6.7287 7.8162 7.1962 6.5762 5.8626 5.0656 3.732 5.135 3.732 -0.2694 -2.2694 0.7306 -0.2694 -0.2694 -0.7694 -0.7694 -1.7694 -1.7694 -2.2694 1.3184 1.3184 2.2694 2.2694 -0.7694 0.7306 -0.2694 -0.7694 -0.2694 -1.7694 -0.7694 -2.2694 -1.7694 0.0406 -0.1494 -0.8771 -0.1868 -1.6618 -2.352 -2.352 -1.6618 -2.7444 -2.7444 0.7814 1.5705 1.5705 0.7814 2.3983 2.886 2.886 2.3983 -1.2444 -1.2444 0.7306 1.3506 0.7306 0.2055 0.2055 0.3506 -2.0794 -2.8894 5 3 8 8 8 8 8 8 5 6 18 18 19 20 21 22 3 4 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B0000060000000000000000000000000160000000306000000000000000010000001C02000000000C2AC11824320083000000800220420000020000200500088A400802880860228193119420002080008888071080800E04000020000000040800004000000048000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-yl-cyclohexanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(1-pyrrolidinyl)-1-cyclohexanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[2-(3,4-dichlorophenyl)ethyl]-<I>N</I>-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-yl-cyclohexan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dichlorophenyl)ethyl-methyl-[(2S)-2-pyrrolidinocyclohexyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18?,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRRUPDPTTGLICG-GGYWPGCISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.1629543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H28Cl2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC1=CC(=C(C=C1)Cl)Cl)C2CCCCC2N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC1=CC(=C(C=C1)Cl)Cl)C2CCCC[C@@H]2N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.1629543 23 2 1 1 0 0 0 0 1 -1